1-Methyl-2-(2-oxo-piperidin-1-ylmethyl)-piperidinium

ID: ALA609404

PubChem CID: 44350061

Max Phase: Preclinical

Molecular Formula: C12H22N2O

Molecular Weight: 210.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCCC1CN1CCCCC1=O

Standard InChI:  InChI=1S/C12H22N2O/c1-13-8-4-2-6-11(13)10-14-9-5-3-7-12(14)15/h11H,2-10H2,1H3

Standard InChI Key:  TYLBKAZWHNTRBP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.2385    1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  3  2  0
  7  1  1  0
  8  1  1  0
  9  2  1  0
 10  3  1  0
 11  5  1  0
 12  8  1  0
 13  9  1  0
 14 13  1  0
 15 12  1  0
 15 11  1  0
 14 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA609404

   1-[(1-Methylpiperidin-2-yl)methyl]piperidin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.32

Molecular Weight (Monoisotopic): 210.1732

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 1.02

CX LogD: -0.18

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -0.46

References

1. Villeneuve G, Cécyre D, Lejeune H, Drouin M, Lan R, Quirion R..  (2003)  Rigidified acetylcholine mimics: conformational requirements for binding to neuronal nicotinic receptors.,  13  (21): [PMID:14552793] [10.1016/s0960-894x(03)00728-5]

Source

Source(1):

• Scientific Literature